N-[1-({[3-(1H-indol-1-yl)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase ID: 575483
• Molecular Formular: C25H27N5O3
• Molecular Mass: 445.51358
• Monoisotopic Mass: 445.21138975
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCCCn1ccc2c1cccc2)CCOc1ccccc1
• InChI: InChI=1S/C25H27N5O3/c31-24(12-16-33-22-8-2-1-3-9-22)28-21-17-27-30(18-21)19-25(32)26-13-6-14-29-15-11-20-7-4-5-10-23(20)29/h1-5,7-11,15,17-18H,6,12-14,16,19H2,(H,26,32)(H,28,31)
• InChIKey: KKSFQHVEPVJUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[3-(1H-indol-1-yl)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC Traditional name: N-[1-({[3-(indol-1-yl)propyl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• Synonyms: N-[1-(2-{[3-(1H-indol-1-yl)propyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771528
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4715507
• LogD (pH = 7.4): 2.4715502
• Log P: 2.4715679
• Molar Refractivity: 138.227 cm^3
• Polarizability: 49.341496 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.71
• LOG S: -6.38
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 11